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Computational modelling for the sustainable management of chemicals.

ABSTRACT: This commentary explores the contribution of computational toxicology to chemical safety assessment in the context of the broad policy challenges faced by the European Union. The state of the European Environment is considered from the perspective of chemical contributions to the burden of disease and ecosystem damage. This sets the scene for highlighting research and innovation opportunities to further develop computational approaches for assessing the human health and environmental effects of chemicals. Emphasis is placed on focus topics that are particularly relevant to the political priorities of the new European Commission. In particular, two of the six priorities are discussed - "The European Green Deal" and "A Europe fit for a Digital Age". The former includes the zero pollution ambition for a toxic-free environment, including the need to develop safe and sustainable chemicals, while the latter includes the challenges and opportunities posed by Artificial Intelligence. This commentary is based on a presentation given at the 19th meeting of The Italian Society of Toxicology (SITOX), held in Bologna, Italy, in February 2020.

SUBMITTER: Worth AP

PROVIDER: S-EPMC7219285 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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Computational modelling for the sustainable management of chemicals.

Worth Andrew P AP

Computational toxicology (Amsterdam, Netherlands) 20200501

This commentary explores the contribution of computational toxicology to chemical safety assessment in the context of the broad policy challenges faced by the European Union. The state of the European Environment is considered from the perspective of chemical contributions to the burden of disease and ecosystem damage. This sets the scene for highlighting research and innovation opportunities to further develop computational approaches for assessing the human health and environmental effects of ...[more]

PMID: 32421066

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Project description:Our research aims to help industrial biotechnology develop a sustainable economy using green technology based on microorganisms and synthetic biology through two case studies that improve metabolic capacity in yeast models Yarrowia lipolytica (Y. lipolytica) and Saccharomyces cerevisiae (S. cerevisiae). We aim to increase the production capacity of beta-carotene (β-carotene) and succinic acid, which are among the highest market demands due to their versatile use in numerous consumer products. We performed simulations to identify in silico ranking of strains based on multiple objectives: the growth rate of yeast microorganisms, the number of used chromosomes, and the production capability of β-carotene (for Y. lipolytica) and succinate (for S. cerevisiae). Our multiobjective optimization methodology identified notable gene deletions by searching a vast solution space to highlight near-optimal strains on Pareto Fronts, balancing the above-cited three objectives. Moreover, preserving the metabolic constraints and the essential genes, this study produced robust results: seven significant strains of Y. lipolytica and seven strains of S. cerevisiae. We examined gene knockout to study the function of genes and pathways. In fact, by studying the frequently silenced genes, we found that when the GPH1 gene is knocked out in S. cerevisiae, the isocitrate lyase enzyme is activated, which converts the isocitrate into succinate. Our goals are to simplify and facilitate the in vitro processes. Hence, we present strains with the least possible number of knockout genes and solutions in which the genes are turned off on the same chromosome. Therefore, we present results where the constraints mentioned above are met, like the strains where only two genes are switched off and other strains where half of the knockout genes are on the same chromosome. This study offers solutions for developing an efficient in vitro mutagenesis for microorganisms and demonstrates the efficiency of multiobjective optimization in automatizing metabolic engineering processes.

Dataset Information

Computational modelling for the sustainable management of chemicals.

Publications

Computational modelling for the sustainable management of chemicals.

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